2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene

C20H16F8O — CID 15180817

IUPAC2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene
SMILESCc1cc2c(cc1C)C(C(F)(F)F)(C(F)(F)C(F)(F)F)c1cc(C)c(C)cc1O2
InChIInChI=1S/C20H16F8O/c1-9-5-13-15(7-11(9)3)29-16-8-12(4)10(2)6-14(16)17(13,19(23,24)25)18(21,22)20(26,27)28/h5-8H,1-4H3
InChIKeyINCJTAUEPNZSDG-UHFFFAOYSA-N
MW424.33 g/mol
LogP7.07
Rot. Bonds1

About 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene

2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene (PubChem CID 15180817) has the molecular formula C20H16F8O and a molecular weight of 424.33 g/mol. Its IUPAC name is 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene.

Molecular Properties

Compound Name2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene
PubChem CID15180817
Molecular FormulaC20H16F8O
Molecular Weight424.33 g/mol
Exact Mass424.11
IUPAC Name2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene
SMILESCc1cc2c(cc1C)C(C(F)(F)F)(C(F)(F)C(F)(F)F)c1cc(C)c(C)cc1O2
InChIInChI=1S/C20H16F8O/c1-9-5-13-15(7-11(9)3)29-16-8-12(4)10(2)6-14(16)17(13,19(23,24)25)18(21,22)20(26,27)28/h5-8H,1-4H3
InChIKeyINCJTAUEPNZSDG-UHFFFAOYSA-N
XLogP7.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene?
The IUPAC name of 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene (CID 15180817) is 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene.
What is the SMILES notation for 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene?
The canonical SMILES for 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene is Cc1cc2c(cc1C)C(C(F)(F)F)(C(F)(F)C(F)(F)F)c1cc(C)c(C)cc1O2.
What is the InChIKey of 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene?
The InChIKey is INCJTAUEPNZSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F8O/c1-9-5-13-15(7-11(9)3)29-16-8-12(4)10(2)6-14(16)17(13,19(23,24)25)18(21,22)20(26,27)28/h5-8H,1-4H3.
What are the key properties of 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene?
2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene has a molecular weight of 424.33 g/mol, XLogP of 7.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetramethyl-9-(1,1,2,2,2-pentafluoroethyl)-9-(trifluoromethyl)xanthene is sourced from PubChem (CID 15180817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).